2.6k citations · 4.2k across the 77 of their papers we have counts for
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MLIMC: Machine learning-based implicit-solvent Monte Carlo
Jiahui Chen, Weihua Geng, Guo-Wei Wei
Monte Carlo (MC) methods are important computational tools for molecular structure optimizations and predictions. When solvent effects are explicitly considered, MC methods become…
Emerging vaccine-breakthrough SARS-CoV-2 variants
Rui Wang, Jiahui Chen, Yuta Hozumi +2
The recent global surge in COVID-19 infections has been fueled by new SARS-CoV-2 variants, namely Alpha, Beta, Gamma, Delta, etc. The molecular mechanism underlying such surge is e…
Review of COVID-19 Antibody Therapies
Jiahui Chen, Kaifu Gao, Rui Wang +2
Under the global health emergency caused by coronavirus disease 2019 (COVID-19), efficient and specific therapies are urgently needed. Compared with traditional small-molecular dru…
Generative network complex for the automated generation of druglike molecules
Kaifu Gao, Duc D Nguyen, Meihua Tu +1
Current drug discovery is expensive and time-consuming. It remains a challenging task to create a wide variety of novel compounds with desirable pharmacological properties and chea…
Mutations strengthened SARS-CoV-2 infectivity
Jiahui Chen, Rui Wang, Menglun Wang +1
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infectivity is a major concern in coronavirus disease 2019 (COVID-19) prevention and economic reopening. However, rigor…
Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 92 crystal structures
Duc D Nguyen, Kaifu Gao, Jiahui Chen +2
Currently, there is no effective antiviral drugs nor vaccine for coronavirus disease 2019 (COVID-19) caused by acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to its hig…